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Verified email addresses

Verified email domains

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Group of Basile Curchod
Group of Petr Slavíček
Twitter profile

Other IDs

Scopus Author ID: 55649183000
ResearcherID: CAG-4052-2022

Keywords

theoretical chemistry, photochemistry, molecular dynamics,nuclear quantum effects,path integrals

Countries

Czech Republic, United Kingdom, Switzerland

Activities

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Employment (3)

University of Bristol: Bristol, GB

2022-03-01 to present | Post-doctoral research associate (Chemistry)
Employment
Source: Self-asserted source
Daniel Hollas

Durham University: Durham, GB

2021-09-01 to 2022-02-28 | Post-doctoral research associate (Chemistry)
Employment
Source: Self-asserted source
Daniel Hollas

University of Chemistry and Technology, Prague: Prague, CZ

2014-09-01 to 2020-12-31 | Ph.D. student (Physical chemistry)
Employment
Source: Self-asserted source
Daniel Hollas

Education and qualifications (2)

University of Chemistry and Technology, Prague: Prague, CZ

M. Sc. (Physical Chemistry)
Education
Source: Self-asserted source
Daniel Hollas

University of Chemistry and Technology: Prague, CZ

2014-01-09 to 2022-02-12 | Ph.D. (Physical chemistry)
Education
Source: Self-asserted source
Daniel Hollas

Works (34)

mlp-train package

figshare
2024 | Software
DOI: 10.6084/m9.figshare.25816864.v1
Contributors: DuarteGroup; Tom Young; Tristan Johnston-Wood; Valdas Vitartas; Hanwen Zhang; Veronika Jurásková; Daniel Hollas; Joao Morado; Stephen Farr
Source: check_circle
DataCite

mlp-train package

figshare
2024 | Software
DOI: 10.6084/m9.figshare.25816864
Contributors: DuarteGroup; Tom Young; Tristan Johnston-Wood; Valdas Vitartas; Hanwen Zhang; Veronika Jurásková; Daniel Hollas; Joao Morado; Stephen Farr
Source: check_circle
DataCite

Reactive Radical Etching of Quartz by Microwave Activated CH4/H2 Plasmas Promotes Gas Phase Nanoparticle Formation

The Journal of Physical Chemistry A
2024-12-19 | Journal article
DOI: 10.1021/acs.jpca.4c05787
Contributors: Michael N. R. Ashfold; Basile F. E. Curchod; Daniel Hollas; Jie Ma; Yuri A. Mankelevich
Source: check_circle
Crossref

AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

The Journal of Physical Chemistry A
2024-10-03 | Journal article
DOI: 10.1021/acs.jpca.4c05174
Contributors: Daniel Hollas; Basile F. E. Curchod
Source: check_circle
Crossref

ATMOSPEC

Zenodo
2024-04-26 | Software
DOI: 10.5281/zenodo.11075299
Contributors: Daniel Hollas; Basile Curchod
Source: check_circle
DataCite

ATMOSPEC

Zenodo
2024-04-26 | Software
DOI: 10.5281/zenodo.11075300
Contributors: Daniel Hollas; Basile Curchod
Source: check_circle
DataCite

Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D2CP05299G
Contributors: Eva Muchova; Daniel Hollas; David M. P. Holland; Camila Bacellar; Ludmila Leroy; Thomas R. Barillot; Luca Longetti; Marcello Coreno; Monica de Simone; Cesare Grazioli et al.
Source: check_circle
Crossref

Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

The Journal of Physical Chemistry A
2023-09-07 | Journal article
DOI: 10.1021/acs.jpca.3c02333
Contributors: Antonio Prlj; Daniel Hollas; Basile F. E. Curchod
Source: check_circle
Crossref

Atmospheric oxidation of new “green” solvents – Part 2: methyl pivalate and pinacolone

Atmospheric Chemistry and Physics
2023-07-14 | Journal article
DOI: 10.5194/acp-23-7767-2023
Part of ISSN: 1680-7324
Contributors: CATERINA MAPELLI; James K. Donnelly; Úna E. Hogan; Andrew R. Rickard; Abbie T. Robinson; Fergal Byrne; Con McElroy; Basile F. E. Curchod; Daniel Hollas; Terry James Dillon
Source: Self-asserted source
Daniel Hollas

Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics

The Journal of Physical Chemistry Letters
2022-12-29 | Journal article
DOI: 10.1021/acs.jpclett.2c03295
Contributors: Yorick Lassmann; Daniel Hollas; Basile F. E. Curchod
Source: check_circle
Crossref

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

ACS Earth and Space Chemistry
2022-01-20 | Journal article
DOI: 10.1021/acsearthspacechem.1c00355
Contributors: Antonio Prlj; Emanuele Marsili; Lewis Hutton; Daniel Hollas; Darya Shchepanovska; David R. Glowacki; Petr Slavíček; Basile F. E. Curchod
Source: check_circle
Crossref

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Journal of Chemical Theory and Computation
2020-05-12 | Journal article
DOI: 10.1021/acs.jctc.0c00100
Contributors: Raimon Fabregat; Alberto Fabrizio; Benjamin Meyer; Daniel Hollas; Clémence Corminboeuf
Source: check_circle
Crossref

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C9CP00691E
Contributors: Thierry Tran; Antonio Prlj; Kun-Han Lin; Daniel Hollas; Clémence Corminboeuf
Source: check_circle
Crossref

Two Tryptophans Are Better Than One in Accelerating Electron Flow through a Protein

ACS Central Science
2019-01-23 | Journal article
DOI: 10.1021/acscentsci.8b00882
Contributors: Kana Takematsu; Heather R Williamson; Pavle Nikolovski; Jens T. Kaiser; Yuling Sheng; Petr Pospíšil; Michael Towrie; Jan Heyda; Daniel Hollas; Stanislav Záliš et al.
Source: check_circle
Crossref

On the importance of initial conditions for excited-state dynamics

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD00088C
Contributors: Jiří Suchan; Daniel Hollas; Basile F. E. Curchod; Petr Slavíček
Source: check_circle
Crossref

UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/C8CP00199E
Contributors: Š. Sršeň; D. Hollas; P. Slavíček
Source: check_circle
Crossref

Competition between proton transfer and intermolecular Coulombic decay in water

Nature Communications
2018-12 | Journal article
DOI: 10.1038/s41467-018-07501-6
Part of ISSN: 2041-1723
Source: Self-asserted source
Daniel Hollas

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Journal of Physics: Conference Series
2018-07 | Journal article
DOI: 10.1088/1742-6596/1055/1/012003
Part of ISSN: 1742-6588
Part of ISSN: 1742-6596
Source: Self-asserted source
Daniel Hollas

Photox/Abin: Pre-Release Of Version 1.1

Zenodo
2018-04-24 | Other
DOI: 10.5281/ZENODO.1228462
Contributors: Daniel Hollas; Jiří Suchan; Milan Ončák; Petr Slavíček
Source: check_circle
DataCite
grade
Preferred source (of 3)‎

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method

Journal of Chemical Theory and Computation
2018-01-09 | Journal article
DOI: 10.1021/acs.jctc.7b00958
Contributors: Daniel Hollas; Lukáš Šištík; Edward G. Hohenstein; Todd J. Martínez; Petr Slavíček
Source: check_circle
Crossref

Simulations of Nuclear Quantum Effects in Thermodynamics and Spectroscopy

Figshare
2017 | Dissertation or Thesis
DOI: 10.6084/M9.FIGSHARE.4774534
Contributors: Daniel Hollas
Source: check_circle
DataCite

Theoretical Study of Heavy Cyclopropene Photochemistry

Figshare
2017 | Dissertation or Thesis
DOI: 10.6084/M9.FIGSHARE.4774537
Contributors: Daniel Hollas
Source: check_circle
DataCite

Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window

Scientific Reports
2017-04-07 | Journal article
DOI: 10.1038/s41598-017-00756-x
Contributors: Daniel Hollas; Marvin N. Pohl; Robert Seidel; Emad F. Aziz; Petr Slavíček; Bernd Winter
Source: check_circle
Crossref

In the shadow of electrons: Nuclear quantum effects in chemistry | Ve stínu elektronů: Kvantové efekty jader v chemii

Chemicke Listy
2016 | Journal article
EID:

2-s2.0-84971635803
Contributors: Hollas, D.; Muchová, E.; Slavíček, P.
Source: Self-asserted source
Daniel Hollas via Scopus - Elsevier

Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals

Journal of Chemical Theory and Computation
2016-10-11 | Journal article
DOI: 10.1021/acs.jctc.6b00630
Contributors: Daniel Hollas; Eva Muchová; Petr Slavíček
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search

Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding

Journal of Physical Chemistry B
2015 | Journal article
DOI: 10.1021/acs.jpcb.5b07283
EID:

2-s2.0-84939857183
Contributors: Unger, I.; Hollas, D.; Seidel, R.; Thürmer, S.; Aziz, E.F.; Slavíček, P.; Winter, B.
Source: Self-asserted source
Daniel Hollas via Scopus - Elsevier

On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling

J. Chem. Theory Comput.
2015-07 | Journal article
DOI: 10.1021/acs.jctc.5b00066
Contributors: Paulo Cabral do Couto; Daniel Hollas; Petr Slavíček
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search

Fragmentation of HCl–water clusters upon ionization: Non-adiabatic ab initio dynamics study

Chemical Physics Letters
2015-02 | Journal article
DOI: 10.1016/j.cplett.2015.01.019
Contributors: Daniel Hollas; Ondřej Svoboda; Petr Slavíček
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 3)‎

Ultrafast Proton and Electron Dynamics in Core-Ionized Hydrated Hydrogen Peroxide: Photoemission Measurements with Isotopically Substituted Hydrogen Peroxide

J. Phys. Chem. C
2014 | Journal article
DOI: 10.1021/jp504707h
Contributors: Isaak Unger; Stephan Thürmer; Daniel Hollas; Emad F. Aziz; Bernd Winter; Petr Slavíček
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 2)‎

Clustering and Photochemistry of Freon CF 2 Cl 2 on Argon and Ice Nanoparticles

J. Phys. Chem. A
2014-07-03 | Journal article
DOI: 10.1021/jp503983x
Contributors: Viktoriya Poterya; Jaroslav Kočišek; Jozef Lengyel; Pavla Svrčková; Andriy Pysanenko; Daniel Hollas; Petr Slavíček; Michal Fárník
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 2)‎

Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations

Phys. Chem. Chem. Phys.
2013 | Journal article
DOI: 10.1039/c3cp51440d
Contributors: Ondřej Svoboda; Daniel Hollas; Milan Ončák; Petr Slavíček
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 2)‎

Photodynamics of water elicited by ionizing radiation: A molecular view | Fotodynamika vody vyvolaná ionizujícím zářením: Molekulární pohled

Chemicke Listy
2012 | Journal article
EID:

2-s2.0-84868369244
Source: Self-asserted source
Daniel Hollas
grade
Preferred source (of 2)‎

Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins

J. Chem. Theory Comput.
2010 | Journal article
DOI: 10.1021/ct100481h
Contributors: Pavel Banáš; Daniel Hollas; Marie Zgarbová; Petr Jurečka; Modesto Orozco; Thomas E. Cheatham; Jiří Šponer; Michal Otyepka
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 2)‎

Extensive Molecular Dynamics Simulations Showing That Canonical G8 and Protonated A38H + Forms Are Most Consistent with Crystal Structures of Hairpin Ribozyme

J. Phys. Chem. B
2010-05 | Journal article
DOI: 10.1021/jp1001258
Contributors: Vojtěch Mlýnský; Pavel Banáš; Daniel Hollas; Kamila Réblová; Nils G. Walter; Jiří Šponer; Michal Otyepka
Source: Self-asserted source
Daniel Hollas via Crossref Metadata Search
grade
Preferred source (of 2)‎

Peer review (5 reviews for 3 publications/grants)

Review activity for Digital discovery. (3)
Review activity for Physical chemistry chemical physics. (1)
Review activity for The journal of physical chemistry. (1)
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